Time Domain Simulations of Single Molecule Raman Scattering

Nonequilibrium chemical phenomena are known to play an important role in single molecule microscopy and spectroscopy. Herein, we explore these effects through ab initio molecular dynamics (AIMD)-based Raman spectral simulations. We target an isolated aromatic thiol (thiobenzonitrile, TBN) as a proto...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (37), p.7437-7442
Hauptverfasser:	Aprà, Edoardo, Bhattarai, Ashish, Crampton, Kevin T, Bylaska, Eric J, Govind, Niranjan, Hess, Wayne P, El-Khoury, Patrick Z
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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